copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol

C68H75CuIN4O — CID 135433686

About copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol

copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol (PubChem CID 135433686) has the molecular formula C68H75CuIN4O and a molecular weight of 1154.82 g/mol. Its IUPAC name is copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol.

Molecular Properties

• Compound Name: copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol
• PubChem CID: 135433686
• Molecular Formula: C68H75CuIN4O
• Molecular Weight: 1154.82 g/mol
• Exact Mass: 1153.43
• IUPAC Name: copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(O)c([n-]4)c(-c4ccc(I)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.[Cu+2]
• InChI: InChI=1S/C68H75IN4O.Cu/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)58-50-23-24-51(70-50)59(41-31-45(65(7,8)9)36-46(32-41)66(10,11)12)53-27-28-55(72-53)61(39-19-21-49(69)22-20-39)62-57(74)38-56(73-62)60(54-26-25-52(58)71-54)42-33-47(67(13,14)15)37-48(34-42)68(16,17)18;/h19-38H,1-18H3,(H-2,70,71,72,73,74);/q-2;+2/b58-50-,58-52-,59-51-,59-53-,60-54-,60-56-,61-55-,62-61-
• InChIKey: AHXBYOCBWQFBNZ-JYZYRQJJSA-N
• XLogP: 18.67
• TPSA: 74.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1154.82
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol?

The IUPAC name of copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol (CID 135433686) is copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol.

What is the SMILES notation for copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol?

The canonical SMILES for copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(O)c([n-]4)c(-c4ccc(I)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.[Cu+2].

What is the InChIKey of copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol?

The InChIKey is AHXBYOCBWQFBNZ-JYZYRQJJSA-N. The full InChI is InChI=1S/C68H75IN4O.Cu/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)58-50-23-24-51(70-50)59(41-31-45(65(7,8)9)36-46(32-41)66(10,11)12)53-27-28-55(72-53)61(39-19-21-49(69)22-20-39)62-57(74)38-56(73-62)60(54-26-25-52(58)71-54)42-33-47(67(13,14)15)37-48(34-42)68(16,17)18;/h19-38H,1-18H3,(H-2,70,71,72,73,74);/q-2;+2/b58-50-,58-52-,59-51-,59-53-,60-54-,60-56-,61-55-,62-61-;.

What are the key properties of copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol?

copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol has a molecular weight of 1154.82 g/mol, XLogP of 18.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol is sourced from PubChem (CID 135433686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).